Markush V2#58
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TimurGimadiev wants to merge 3 commits into
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stsouko
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May 8, 2025
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| class MarkushContainer: | ||
| __slots__ = ( | ||
| "__meta", |
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no need of memory optimizations. drop slots.
| from collections import defaultdict | ||
| from itertools import product | ||
| from typing import Dict, Iterable, Optional | ||
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| from typing import Dict, Iterable, Optional | ||
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| from .molecule import Bond, MoleculeContainer | ||
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| from .molecule import Bond, MoleculeContainer | ||
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| var_atoms = ["X", "Y", "Z"] |
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use single quotes unless you can't avoid double
| ) | ||
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| def __init__(self, substituents: Optional[list["MoleculeContainer"]] = None): | ||
| super().__init__() |
| self.__initial_mol = None | ||
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| @staticmethod | ||
| def connect_w_bond(first: MoleculeContainer, other: MoleculeContainer, variables=var_groups): |
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docstring explaining method usage is required
| return first | ||
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| @staticmethod | ||
| def connect_no_bond(first: MoleculeContainer, other: MoleculeContainer, variables=var_atoms): |
| out.append((token_type, {'element': token})) | ||
| elif token_type == 5: | ||
| out.append(_atom_parse(token)) | ||
| if (_match := markush_re.fullmatch(token)) is None: |
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change to is not None. hard to follow.
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| @property | ||
| def isotopes_distribution(self): | ||
| return {n: 0. for n in range(1, 100)} |
| return 0 | ||
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| @property | ||
| def group_number(self): |
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is it working? and why is needed?
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Markush container for chython V2